Compound Groups

Compound groups are groups of chemicals that share structural or chemical features. In most cases, hazard lists will assign hazards to individual substances. Compound groups are useful because in some cases, lists will instead identify a group of structurally similar compounds (such as lead compounds) as all having the same hazard. The Pharos staff is in the process of establishing and populating compound groups, and associating warnings from the hazard lists with them. The table below indicates how each compound group is populated, and what is the status of its population.
Compound Groups
COMPOUND GROUP NAME POPULATION STATUS DATE POPULATED DESCRIPTION PROFILE TYPE # MEMBERS # HAZARDS
Pentanol isomers with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group has not yet been assigned a structural definition.

 0 3
Per and Polyfluorinated Alkyl Substances (PFAS) / Perfluorinated Compounds (PFCs) incomplete

This group is populated by:

  • Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/ 
  • PFAS Master List of PFAS Substances (https://comptox.epa.gov/dashboard/chemical-lists/PFASMASTER), a consolidated list of PFAS substances compiled by the EPA and includes the EPA research list of PFAS compiled from internal, literature, and public sources; complete list of DMSO-solubilized PFAS in EPA's ToxCast inventory; a prioritized subset of the larger ToxCast chemical inventory; a list of chemicals procured but found to be insoluble in DMSO above 5mM; the OECD New Comprehensive Global Database; KEMI Swedish Chemicals Agency Report; compilation by community effort in 2015; structure-based Markush PFAS categories (capabilities under development); PFAS structures containing a specific defined substructures; and PFAS chemicals without explicit structures (polymers and other UVCB chemicals)
  • Members of subgroups
 other 10746 9
Per- and polyfluoroalkyl ether-based compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

 365 10
Perboric acid (H3BO2(O2)), and other sodium salts incomplete This compound group is defined by the SMILES string '[Na+].[O-]OB=O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. other 32 0
PERFLUORINATED ALKYL SUBSTANCES (PFAS), LONG-CHAIN incomplete

This compound group has not yet been assigned a structural definition.

 other 190 15
PERFLUORINATED ALKYL SUBSTANCES (PFAS), SHORT-CHAIN incomplete

This compound group has not yet been assigned a structural definition.

 other 4 13
Perfluoroalkane sulfonyl compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

 642 10
Perfluoroalkyl and polyfluoroalkyl substances (PFASs) - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals/perfluorochemicals-pfcs

 fixed list 14 14
Perfluoroalkyl carbonyl compounds incomplete

This group was populated from the OECD's Comprehensive Global Database of Per- and Polyfluoroalkyl Substances (PFASs) at http://www.oecd.org/chemicalsafety/portal-perfluorinated-chemicals/.

 515 10
Perfluoroalkyl phosphate compounds incomplete

This compound group has not yet been assigned a structural definition.

 23 10
Perfluorobutane sulfonic acid (PFBS) and its salts incomplete

This compound group has not yet been formally defined.

 structure 11 7
Perfluorobutanoic acid and its salts and precursors incomplete

This compound group has not yet been assigned a structural definition.

 other 0 0
PERFLUOROCARBONS, SHORT-CHAIN incomplete This compound group has not yet been assigned a structural definition. other 6 11
Perfluorocarboxylic Acids (PFCAs), Long-Chain (C9-C20), their Salts, and their Precursors incomplete

This compound group has not yet been assigned a structural definition.

 other 0 3
Perfluorohexane sulfonic acid (PFHxS), its salts and PFHxS-related compounds incomplete

This compound group has not yet been assigned a structural definition.

 other 38 11
Perfluorooctane sulfonamides incomplete

This compound group has not yet been assigned a structural definition.

 other 5 1
Perfluorooctane sulfonates (PFOS) incomplete

This compound group is defined by the SMILES string 'C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 38 25
Perfluorooctane sulfonates C8F17SO2X (X = OH, Metal salt, halide, amide, and other derivatives including polymers) (PFOS), all members incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

 other 20 10
Perfluorooctane sulfonyls incomplete

Compounds that contain one of the following groups: C8F17SO2-, C8F17SO3- or C8F17SO2N-.

 structure 1 16
PERFLUOROOCTANOATE (PFOA, C-8) SALTS incomplete

Salts of perfluorooctanoic acid (PFOA).

 structure 2 22
Perfluorooctanoic Acid (PFOA) Salts, and Its Precursors incomplete This compound group has not yet been assigned a structural definition. other 3 9
perfluorooctanoic acid (PFOA), its salts and PFOA-related substances incomplete other 80 7
Perfluorooctanoic acid inorganic salts incomplete

This compound group is defined by the SMILES string 'C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 other 0 2
Perfluorooctyl silanes incomplete

This compound group has not yet been assigned a structural definition.

 other 0 0
Persulfate salts incomplete

This compound group is defined by the SMILES string '[O-]S(=O)(=O)OOS(=O)(=O)[O-]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system. Persulfate salts populated per SIDS Initial Assessment Report For SIAM 20 http://www.chem.unep.ch/irptc/sids/oecdsids/Persulfates.pdf

 other 4 3
Petrolatum (petroleum), treated and untreated incomplete This compound group has not yet been assigned a structural definition. other 34 0
Petroleum distillates incomplete This compound group has not yet been assigned a structural definition. other 118 1
Petroleum products incomplete This compound group has not yet been assigned a structural definition. other 7 0
Petroleum, Crude oil incomplete This compound group has not yet been assigned a structural definition. other 2 1
PFNA, Perfluorononan-1-oic-acid and its salts incomplete

This compound group has not yet been assigned a structural definition.

 other 3 2
Phenmetrazine, its derivatives and salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenothiazine and its compounds incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Phenylenediamine compounds incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

 other 16 0
Pipazetate and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Piperazine salts incomplete

This compound group is defined by the SMILES string 'C1CNCCN1'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 other 3533 1
Pipradrol and its salts incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Piproctanyl salts incomplete

This compound group has not yet been assigned a structural definition.

 other 0 3
polyacrylamides incomplete 4 0
Polybrominated dibenzodioxins incomplete

This compound group has not yet been assigned a structural definition.

 other 0 1
Polybrominated dibenzofurans incomplete This compound group has not yet been assigned a structural definition. other 0 4
POLYBROMINATED DIPHENYL ETHERS (PBDE) incomplete This compound group has not yet been assigned a structural definition. other 42 33
Polybrominated terphenyls (PBT) incomplete

This compound group was populated from the 2016 GADSL list at http://www.gadsl.org/

 other 7 0
POLYCHLORINATED ALKANES incomplete This compound group has not yet been assigned a structural definition. other 68 10
POLYCHLORINATED BIPHENYLS (PCBs) incomplete

This compound group has not yet been assigned a structural definition.

 other 240 33
POLYCHLORINATED DIBENZO-P-DIOXINS (PCDD) incomplete This compound group has not yet been assigned a structural definition. other 8 25
POLYCHLORINATED DIBENZOFURANS (PCDF) incomplete This compound group has not yet been assigned a structural definition. other 10 17
POLYCHLORINATED NAPHTHALENES (PCN) incomplete

This compound group has not yet been assigned a structural definition.

 other 20 17
Polychlorinated terphenyls (PCTs) incomplete This compound group has not yet been assigned a structural definition. other 1 4
POLYCYCLIC AROMATIC COMPOUNDS - Compound Group incomplete This compound group has not yet been assigned a structural definition. other 104 5
POLYCYCLIC AROMATIC HYDROCARBONS (PAH) (US NIH RoC) incomplete

This compound group has not yet been assigned a structural definition.

 19 0
Polycyclic synthetic musks - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

 fixed list 0 1
polyethlyenepolyamines incomplete

This compound group has not yet been assigned a structural definition.

 structure 1 0
polyethlyenepolyamines with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 other 0 6
Potassium Titanates incomplete This compound group has not yet been assigned a structural definition. other 5 1
Procainamide, its salts and derivatives incomplete This compound group has not yet been assigned a structural definition. structure 1 1
Propanedinitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 141 0
Propanenitrile, (and related derivatives) incomplete This compound group has not yet been assigned a structural definition. other 320 0
PROPYLENE GLYCOL & GLYCOL ETHERS (PGES) incomplete

This compound group is defined by the SMILES string 'C(COCCO)O'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 other 28 0
proteases incomplete

This compound group has not yet been assigned a structural definition.

 functional use 2 0
proteases with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 1 5
PVC related polymers incomplete This compound group has not yet been assigned a structural definition. other 134 2
Pyrethrins incomplete This compound group has not yet been assigned a structural definition. other 9 2
pyrethrins including cinerins incomplete

This compound group has not yet been assigned a structural definition.

 other 4 0
pyrethrins including cinerins, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 1 5
Pyrethroid pesticides - Biomonitoring CA incomplete

This group is populated from the list at https://biomonitoring.ca.gov/chemicals

 fixed list 0 1
Pyrethroids incomplete This compound group has not yet been assigned a structural definition. other 22 2
Pyrolysis products of organic materials with high levels of PAHs incomplete

This list is populated from the 2018 MAK document, where listings for specific chemicals were not available:

"Many of the PAH which occur regularly in pyrolysis products are carcinogenic in animal studies. They are present at particularly high levels in brown coal tars (soft coal tars), coal tars (black coal tars), coal tar pitches, coal tar oils, coke oven emissions."

 other 15 0
Radioiodines, including iodine-131 incomplete

This compound group has not yet been assigned a structural definition.

 0 3
Radionuclides incomplete

This group has not been assigned a structural definition yet.

 3 2
Radionuclides, alpha-particle-emitting, internally deposited incomplete

This compound group has not yet been assigned a structural definition.

 0 3
Radionuclides, beta-particle-emitting, internally deposited incomplete

This compound group has not yet been assigned a structural definition.

 0 3
Raffinates (petroleum), and various treated and processed fractions incomplete This compound group has not yet been assigned a structural definition. other 10 0
Refractory Ceramic Fibers (with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight) incomplete This compound group has not yet been assigned a structural definition. other 5 7
Refractory Ceramic Fibres with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008, [with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight] incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 other 3 9
Refractory Ceramic Fibres, Special Purpose Fibres, with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006, [with alkaline oxide and alkali earth oxide content less or equal to 18 % by weight] incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 3 9
Residual (heavy) fuel oils incomplete

This group has not been assigned a structural definition yet.

 0 3
Residual oils (petroleum), treated incomplete This compound group has not yet been assigned a structural definition. other 12 0
Residues (coal tar) incomplete This compound group has not yet been assigned a structural definition. other 3 1
Residues (petroleum) and similar products incomplete This compound group has not yet been assigned a structural definition. other 58 0
Resin acids and Rosin acids, salts and hydrogenated esters incomplete This compound group has not yet been assigned a structural definition. other 4 0
retinol/retinyl esters, when in daily dosages in excess of 10,000 iu, or 3,000 retinol equivalents incomplete

This group has not been assigned a structural definition yet.

 0 3
Salinomycin, salts incomplete

This compound group has not yet been assigned a structural definition.

 other 0 1
salts and esters of dinex incomplete

This compound group has not yet been assigned a structural definition.

 other 0 5
salts and esters of dinosam incomplete

This compound group has not yet been assigned a structural definition.

 other 0 5
salts and esters of dinoseb, with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 other 2 9
Salts and esters of dinoseb, with the exception of those specified elsewhere in Annex XVII of Regulation (EC) No 1907/2006 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 other 2 3
salts and esters of MCPA incomplete

This compound group has not yet been assigned a structural definition.

 other 0 5
salts and esters of MCPB incomplete

This compound group has not yet been assigned a structural definition.

 other 0 1
salts of 2,4-D incomplete

This compound group has not yet been assigned a structural definition.

 structure 3 4
salts of 2,4-DB incomplete

This compound group has not yet been assigned a structural definition.

 structure 1 3
Salts of 3,3'-dichlorobenzidine incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[ClD1])[ClD1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 9 9
Salts of 3,3'-dimethoxybenzidine incomplete

This compound group is defined by the SMARTS string '[CH1]1=[CH1]C(=C([CH1]=C1C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])O[CH3])O[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 5 7
Salts of 4-aminobiphenyl incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1][CH1]=C([CH1]=[CH1]1)C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 6 8
salts of 4,4'-bi-o-toluidine, salts of 3,3'-dimethylbenzidine, salts of o-tolidine incomplete

This compound group is defined by the SMILES string '[CH3]C1=C([CH1]=[CH1]C(=[CH1]1)C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[CH3])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 9 3
Salts of 4,4'-methylenebis(2-chloroaniline) incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=C([CH1]=C1[CH2]C2=[CH1]C(=C([CH1]=[CH1]2)[ND1])[ClD1])[ClD1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 4 10
Salts of 4,4'-oxydianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[OD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 structure 1 4
salts of 4,4'-thiodianiline incomplete

This compound group is defined by the SMILES string '[CH1]1=[CH1]C(=[CH1][CH1]=C1[SD2]C2=[CH1][CH1]=C([CH1]=[CH1]2)[ND1])[ND1]'. For more information on SMILES, see https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system.

 other 2 4
salts of aconitine incomplete

This compound group has not yet been assigned a structural definition.

 other 1 3
salts of atropine incomplete

This compound group has not yet been assigned a structural definition.

 other 1 3
salts of bromoxynil with the exception of those specified elsewhere in Annex VI of Regulation (EC) No 1272/2008 incomplete

This compound group is populated by taking the more general compound group and subtracting the chemicals found in the relevent Annex.

 0 7